COMBINED DENSITY-FUNCTIONAL, SELF-CONSISTENT REACTION FIELD MODEL OF SOLVATION

被引：50

作者：

HALL, RJ

DAVIDSON, MM

BURTON, NA

HILLIER, IH

机构：

[1] UNIV MANCHESTER,DEPT CHEM,MANCHESTER M13 9PL,LANCS,ENGLAND

[2] UNIV MANCHESTER,MANCHESTER COMP CTR,MANCHESTER M13 9PL,LANCS,ENGLAND

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1995年 / 99卷 / 03期

关键词：

D O I：

10.1021/j100003a014

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The combination of solvation effects, modeled by a self-consistent reaction field method, and a description of molecular electronic structure by a Kohn Sham density functional method are described. The method is applied to the effect of hydration on rotation about the C-M bond in formamide and on the Claisen rearrangement of allyl vinyl ether. Comparisons are made with the results of treating electron correlation at MP2 within a continuum model.

引用

页码：921 / 924

页数：4

共 40 条

[1]

Allen M.P., 1987, COMPUTER SIMULATION

[2] DENSITY-FUNCTIONAL THERMOCHEMISTRY .1. THE EFFECT OF THE EXCHANGE-ONLY GRADIENT CORRECTION [J].